PN9

(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate

Created: 2022-01-14
Last modified:  2022-06-01

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count43
Aromatic Bond Count0
2D diagram of PN9
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Chemical Component Summary

Name(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
SynonymsPLP-Met adduct intermediate in zwitterionic form
Systematic Name (OpenEye OEToolkits)(4~{Z})-2-methyl-4-[(4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-ylidene)azaniumylmethylidene]-5-(phosphonooxymethyl)-1~{H}-pyridin-3-olate
FormulaC13 H19 N2 O7 P S
Molecular Weight378.338
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(\CCSC)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
SMILESCACTVS3.385CSCCC(=[NH+]C=C1C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1=C(C(=C[NH+]=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)[O-]
Canonical SMILESCACTVS3.385 CSCCC(=[NH+]\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=C(/C(=C\[NH+]=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-]
InChIInChI1.03 InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
InChIKeyInChI1.03 UNHRYMFMFMQCNK-JNVWRRHBSA-N